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Second‐order correlation potential in the Kohn–Sham approximation for atoms
Author(s) -
Boada R. L.,
Karasiov V. V.,
Labzowsky L. N.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400314
Subject(s) - kohn–sham equations , correlation , atom (system on chip) , order (exchange) , energy (signal processing) , quantum mechanics , electronic correlation , physics , mathematics , statistical physics , chemistry , mathematical physics , computational chemistry , density functional theory , molecule , geometry , computer science , finance , economics , embedded system
Abstract A new type of correlation functional derived from the second‐order expression for the correlation energy of an atom is proposed. The derived correlation potential contains one free parameter, which is determined by fitting the known pair correlation energy. The calculations with this potential in the Kohn–Sham approximation give rather accurate values for the matrix elements of different operators.